NP-MRD: Showing NP-Card for vitextrifolin A (NP0043254)

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Record Information

Version

1.0

Created at

2021-06-21 00:42:55 UTC

Updated at

2021-06-30 00:18:50 UTC

NP-MRD ID

NP0043254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vitextrifolin A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2391537 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. vitextrifolin A is found in Vitex trifolia. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL2391537 (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102423D          

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M  END


  Mrv1652306212102423D          

 70 73  0  0  0  0            999 V2000
    0.5340    0.2464    6.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.8372    5.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    1.1711    4.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3522    1.8388    3.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2540    1.3934    1.9880 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5445    2.2033    1.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8883    2.1599    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5343    2.0293   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    1.5192    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    3.4265   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8803    4.4966    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    3.2968   -1.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4117    2.2981   -2.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1033    0.9139   -2.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1579   -0.2251   -3.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4193    0.0743   -4.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.3976   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.5803   -2.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2851   -2.5931   -3.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -3.8809   -3.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -4.7939   -4.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -4.2560   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -1.4894   -2.1564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9847   -0.4157   -1.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5648    1.0131   -1.5350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6168    1.5204   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.0625    2.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -0.8860    2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.2516    2.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.0231    3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.7138    6.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.0668    7.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    0.9180    6.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    1.8534    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    1.4896    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.9247    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    3.2371    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.8067    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    1.2923    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.0323    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    3.8344   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.7651    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    5.4194   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    4.1729    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    4.2733   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    3.0000   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.6946   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.2359   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.6252   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.6475   -5.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.0630   -4.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.0148   -4.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.2752   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.5299   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.4632   -3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.8693   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -4.5292   -5.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -5.8250   -4.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -4.7261   -5.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -2.4542   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -1.3304   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.4347   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7233   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.7332   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    0.7884   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    2.4352   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.4867    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -2.8237    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.3870    3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -2.6326    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3 30  1  0  0  0  0
  5  6  1  0  0  0  0
 25  8  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  8  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  6  0  0  0
 23 18  1  0  0  0  0
 10 11  1  0  0  0  0
 30 27  1  0  0  0  0
 14 49  1  1  0  0  0
 27  5  1  0  0  0  0
 27 28  1  0  0  0  0
  8  9  1  1  0  0  0
 28 29  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
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 18 15  1  0  0  0  0
 20 22  2  0  0  0  0
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  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  9  1  6  0  0  0
  4 35  1  0  0  0  0
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  3 34  1  1  0  0  0
 27 67  1  6  0  0  0
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  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
 23 60  1  0  0  0  0
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 17 55  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])O[C@@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]2(O[C@]3(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19+,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
LGITXCALUZAZQD-LHECGIGESA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.578

> <EXACT_MASS>
424.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.754721865285575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,2''R,4aS,5'S,5''S,6S,8aS)-2'',5''-dimethoxy-2,5,5,8a-tetramethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-yl acetate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.464287309999998

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7346707832868256

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
111.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,2''R,4aS,5'S,5''S,6S,8aS)-2'',5''-dimethoxy-2,5,5,8a-tetramethyl-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    0.5340    0.2464    6.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.8372    5.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    1.1711    4.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3522    1.8388    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.3934    1.9880 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5445    2.2033    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    2.1599    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    2.0293   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    1.5192    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    3.4265   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8803    4.4966    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    3.2968   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    2.2981   -2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.9139   -2.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1579   -0.2251   -3.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4193    0.0743   -4.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.3976   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.5803   -2.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2851   -2.5931   -3.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -3.8809   -3.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -4.7939   -4.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -4.2560   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -1.4894   -2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.4157   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.0131   -1.5350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6168    1.5204   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.0625    2.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -0.8860    2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.2516    2.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.0231    3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.7138    6.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.0668    7.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    0.9180    6.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    1.8534    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    1.4896    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.9247    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    3.2371    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.8067    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    1.2923    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.0323    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    3.8344   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.7651    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    5.4194   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    4.1729    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    4.2733   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    3.0000   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.6946   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.2359   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.6252   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.6475   -5.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.0630   -4.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.0148   -4.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.2752   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.5299   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.4632   -3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.8693   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -4.5292   -5.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -5.8250   -4.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -4.7261   -5.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -2.4542   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -1.3304   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.4347   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7233   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.7332   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    0.7884   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    2.4352   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.4867    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -2.8237    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.3870    3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -2.6326    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3 30  1  0
  5  6  1  0
 25  8  1  0
 14 13  1  0
 13 12  1  0
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 10  8  1  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
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 10 11  1  0
 30 27  1  0
 14 49  1  1
 27  5  1  0
 27 28  1  0
  8  9  1  1
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  1 33  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.534   0.246   6.445  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.010   0.837   5.274  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.996   1.171   4.328  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.352   1.839   3.120  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.254   1.393   1.988  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.545   2.203   1.912  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.888   2.160   0.439  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.534   2.029  -0.288  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.617   1.519   0.711  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.990   3.426  -0.762  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.880   4.497   0.333  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.391   3.297  -1.422  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.412   2.298  -2.572  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.103   0.914  -2.135  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.158  -0.225  -3.197  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.419   0.074  -4.598  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.691  -0.398  -3.404  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.375  -1.580  -2.637  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.285  -2.593  -3.664  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.165  -3.881  -3.241  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.059  -4.794  -4.424  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.150  -4.256  -2.078  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.820  -1.489  -2.156  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.985  -0.416  -1.087  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.565   1.013  -1.535  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.617   1.520  -2.558  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.509  -0.063   2.438  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.375  -0.886   2.159  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.619  -2.252   2.459  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.718   0.023   3.856  0.00  0.00           O+0
HETATM   31  H   UNK     0       1.005  -0.714   6.213  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.283   0.067   7.149  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.257   0.918   6.917  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.720   1.853   4.790  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.677   1.490   2.966  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.283   2.925   3.239  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.384   3.237   2.231  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.354   1.807   2.533  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.532   1.292   0.273  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.467   3.032   0.118  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.684   3.834  -1.507  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.863   4.765   0.729  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.450   5.419  -0.073  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.238   4.173   1.156  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.712   4.273  -1.806  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.137   3.000  -0.674  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.175   2.695  -3.407  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.445   2.236  -2.927  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.535   0.625  -1.285  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.052  -0.648  -5.338  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.121   1.063  -4.959  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.506   0.015  -4.634  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.917  -1.275  -4.021  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.208  -0.530  -2.447  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.136   0.463  -3.913  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.262  -1.869  -1.788  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.818  -4.529  -5.019  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.054  -5.825  -4.077  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.968  -4.726  -5.027  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.127  -2.454  -1.733  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.502  -1.330  -2.999  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.028  -0.435  -0.757  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.379  -0.723  -0.232  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.574   1.733  -2.069  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.849   0.788  -3.330  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.310   2.435  -3.069  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.399  -0.487   1.959  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.277  -2.824   2.201  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.820  -2.387   3.525  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.456  -2.633   1.865  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4   30    2   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    6   27    4    9                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8   39   40                                             
CONECT    8   25   10    7    9                                             
CONECT    9    8    5                                                       
CONECT   10   12    8   11   41                                             
CONECT   11   10   42   43   44                                             
CONECT   12   13   10   45   46                                             
CONECT   13   14   12   47   48                                             
CONECT   14   13   49   15   25                                             
CONECT   15   18   14   16   17                                             
CONECT   16   15   50   51   52                                             
CONECT   17   15   53   54   55                                             
CONECT   18   19   23   15   56                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   20                                                            
CONECT   23   18   24   60   61                                             
CONECT   24   23   25   62   63                                             
CONECT   25    8   26   24   14                                             
CONECT   26   25   64   65   66                                             
CONECT   27   30    5   28   67                                             
CONECT   28   27   29                                                       
CONECT   29   28   68   69   70                                             
CONECT   30    3   27                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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    1.2540    1.3934    1.9880 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 70  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₆

Average Mass

424.5780 Da

Monoisotopic Mass

424.28249 Da

IUPAC Name

(1R,2R,2''R,4aS,5'S,5''S,6S,8aS)-2'',5''-dimethoxy-2,5,5,8a-tetramethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-yl acetate

Traditional Name

(1R,2R,2''R,4aS,5'S,5''S,6S,8aS)-2'',5''-dimethoxy-2,5,5,8a-tetramethyl-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])O[C@@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]2(O[C@]3(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19+,20-,22+,23+,24-/m1/s1

InChI Key

LGITXCALUZAZQD-LHECGIGESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vitex trifolia	JEOL database	Zheng, C. -J., et al, J. Nat. Prod. 76, 287 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Grindelane diterpenoid
Tetrahydrofuran
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	4.46	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.09 m³·mol⁻¹	ChemAxon
Polarizability	47.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71577606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Zheng, C. -J., et al. (2013). Zheng, C. -J., et al, J. Nat. Prod. 76, 287 (2013). J. Nat. Prod..

Showing NP-Card for vitextrifolin A (NP0043254)

MOL for NP0043254 (vitextrifolin A)

3D MOL for NP0043254 (vitextrifolin A)

3D SDF for NP0043254 (vitextrifolin A)

3D-SDF for NP0043254 (vitextrifolin A)

PDB for NP0043254 (vitextrifolin A)

3D PDB for NP0043254 (vitextrifolin A)

SMILES for NP0043254 (vitextrifolin A)

INCHI for NP0043254 (vitextrifolin A)

Structure for NP0043254 (vitextrifolin A)

3D Structure for NP0043254 (vitextrifolin A)